phenyl 1,4-diazepane-1-carboxylate hydrochloride

• ChemBase ID: 267772
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: C(=O)(N1CCCNCC1)Oc1ccccc1.Cl
• Canonical SMILES: O=C(N1CCNCCC1)Oc1ccccc1.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c15-12(14-9-4-7-13-8-10-14)16-11-5-2-1-3-6-11;/h1-3,5-6,13H,4,7-10H2;1H
• InChIKey: GIEBWDMAORMDPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl 1,4-diazepane-1-carboxylate hydrochloride
• IUPAC Traditional name: phenyl 1,4-diazepane-1-carboxylate hydrochloride
• Synonyms: phenyl 1,4-diazepane-1-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD16547641
• PubChem SID: 164323682
• PubChem CID: 47003112

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6587653
• LogD (pH = 7.4): -0.024717337
• Log P: 1.2183448
• Molar Refractivity: 61.2813 cm^3
• Polarizability: 24.053164 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 1.325

Product Information

• Purity: 95%